These days, various type of computerized simulations (numerical calculation) for a high polymer material have been proposed. This kind of simulation is mainly based on a coarse-graining molecular dynamics (MD) calculation.
In the molecular dynamics calculation, a material model that includes a plurality of computational particles is firstly defined based on the molecular structure of a high polymer material to be analyzed, wherein each particle represents an atom, a group thereof, a molecule of the molecular structure and the like. Then, a computer calculates the position of each particle of the material model with a small time interval based on a motion equation of the Newton.
According to such a molecular dynamics calculation, it may be possible to trace a microscopic movement of each particle of the material model. Thus, the property and microscopic movement of the high polymer material is analyzed without experiment. Furthermore, better simulation result that does not depend on an initial configuration of particles of the material model may be obtained by providing enough trace time.